Gaussian 09 GINC-KIMIK2020 CBGUSER 000039712 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.2945999999997 0 1 AuxInfo=1/0/N:19,20,8,9,10,25,26,22,23,11,12,13,14,17,16,7,15,18,21,24,6,5,4,2,3,1/E:(1,2)(3,4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:53SOOO1NCC3CCCC3C3C3C3C3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s2;s1s5;s2;s16;s16;s3s18;s18;s21;s3s4s5;s22;s23s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s17;s19;s19;s19;s20;s20;s20;s5;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3802.inp" -scrdir="/scratch/" chk=000039712.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 23 25 25 26 15 17 16 18 21 24 24 17 24 49 7 8 9 10 11 12 27 28 29 30 31 32 33 34 35 13 36 14 37 15 38 15 39 19 20 40 41 42 21 22 43 44 45 46 47 48 23 25 50 26 51 26 52 53 1.782 1.8209 1.4262 1.3623 1.3981 1.3924 1.2275 1.449 1.3801 1.015 1.5376 1.544 1.5456 1.5441 1.3723 1.3722 1.0923 1.0951 1.0964 1.0964 1.0965 1.0972 1.0955 1.0964 1.0964 1.3949 1.0824 1.3949 1.0845 1.3949 1.0874 1.3948 1.0871 1.521 1.5211 1.0987 1.0939 1.0941 1.3769 1.3948 1.0941 1.095 1.0934 1.0941 1.0956 1.0941 1.3776 1.3948 1.086 1.3949 1.0855 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 15 16 21 17 17 24 7 7 7 8 8 9 6 6 11 6 6 6 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 2 2 2 19 19 20 1 1 1 5 5 41 2 2 21 16 16 16 43 43 44 16 16 16 46 46 47 3 3 18 18 18 25 21 21 26 3 3 4 22 22 26 23 23 25 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 18 24 24 49 49 8 9 10 9 10 10 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 14 37 37 15 38 38 15 39 39 13 14 14 19 20 40 20 40 40 5 41 42 41 42 42 21 22 22 43 44 45 44 45 45 46 47 48 47 48 48 18 23 23 25 50 50 26 51 51 4 5 5 26 52 52 25 53 53 100.2572 117.0312 113.406 123.6772 118.0151 118.2705 109.6611 113.863 109.6706 107.1652 109.1983 107.1572 118.3223 118.3247 123.353 110.5688 112.7208 111.0642 107.774 107.5469 106.9367 111.9996 111.9878 110.7281 108.7597 106.5559 106.5155 112.4238 111.0991 111.0913 107.4924 106.8352 107.6554 118.3227 124.7766 116.9007 118.3206 122.9669 118.7123 120.0023 119.003 120.9946 120.0085 118.6506 121.3384 120.0016 120.0057 119.9927 109.2307 109.211 111.4223 111.8759 108.1128 106.99 110.9048 111.5727 108.5717 110.4371 107.1726 108.0184 121.8439 119.445 118.7111 111.5934 110.5294 111.192 108.185 109.095 106.0474 111.6261 110.1728 111.1516 108.4669 108.9675 106.276 119.2734 118.1454 122.5812 120.0096 121.1003 118.8866 118.7083 121.3111 119.9806 125.0324 109.3683 125.597 119.9978 120.0168 119.9852 119.992 120.0029 120.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 17 17 15 15 15 18 18 18 16 16 24 24 21 21 24 24 24 49 49 49 17 17 49 49 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 36 36 7 7 37 37 11 11 38 38 12 12 39 39 2 2 2 20 20 20 40 40 40 2 2 2 19 19 19 40 40 40 2 2 22 22 2 2 21 21 3 3 18 18 18 18 50 50 21 21 51 51 22 22 52 52 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 15 15 17 17 17 16 16 16 18 18 21 21 24 24 17 17 17 17 17 17 24 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 13 14 5 41 42 19 20 40 21 22 18 23 4 5 1 41 42 1 41 42 3 4 3 4 11 12 11 12 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 36 13 36 14 37 14 37 15 38 15 38 15 39 15 39 1 14 1 14 1 13 1 13 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 3 23 3 23 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 23 53 23 53 119.9978 -60.0005 -62.5921 60.9779 179.9076 -118.6826 118.6717 0.6949 -120.0107 59.9995 -89.9494 89.9961 0.5296 179.9996 151.7165 27.4975 -89.9321 -30.5418 -154.7609 87.8095 -179.9987 -0.5324 2.2651 -178.2686 -119.9835 60.005 0.0659 -179.9457 120.1119 -59.8997 60.0044 -60.7001 179.3188 -64.0504 175.2451 55.264 -179.8029 59.4926 -60.4885 61.2758 -61.2172 -179.9413 -177.2779 60.229 -58.495 -60.1768 177.3301 58.606 62.9015 -57.6129 -177.431 -57.2854 -177.7998 62.3821 -173.043 66.4426 -53.3755 179.9894 0.0612 0.0016 -179.9266 -179.9847 0.1367 0.0031 -179.8755 -0.0042 -179.9226 179.9297 0.0113 -0.0051 -179.4361 179.8788 0.4477 -179.9961 0.0022 -0.0794 179.919 -179.9991 0.0025 -0.5837 179.418 -174.1845 65.3768 -52.125 -53.1471 -173.5858 68.9125 64.4097 -56.029 -173.5307 177.1064 -62.3187 55.2164 56.0576 176.6324 -65.8324 -62.1702 58.4047 175.9398 -0.0411 -179.9841 179.9487 0.0057 179.9953 0.679 0.0052 -179.3111 -179.956 0.0854 -0.0124 -179.9709 -0.0091 -179.8475 179.3222 -0.5162 0.0081 179.9722 179.9672 -0.0687 0.0024 -179.9617 179.8409 -0.1232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 280 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115107 LenC2= 19566 LenP2D= 58897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.88D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 72 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00228 0.00270 0.00287 0.00355 0.00381 0.00523 0.00683 0.00939 0.01196 0.01451 0.01711 0.01820 0.01974 0.02064 0.02097 0.02149 0.02153 0.02157 0.02177 0.02226 0.02252 0.02262 0.02271 0.02319 0.02381 0.02490 0.02692 0.02809 0.02928 0.03650 0.03997 0.04297 0.04977 0.05255 0.05297 0.05363 0.05411 0.05432 0.05505 0.05518 0.05591 0.05641 0.05659 0.05803 0.05899 0.06199 0.06775 0.07272 0.07290 0.08300 0.08592 0.12020 0.14678 0.14857 0.15075 0.15441 0.15571 0.15672 0.15731 0.15807 0.15929 0.15944 0.15960 0.15983 0.15991 0.15998 0.16004 0.16022 0.16040 0.16050 0.16069 0.16099 0.16128 0.16173 0.16229 0.16270 0.16513 0.16838 0.17102 0.17336 0.19468 0.20276 0.21652 0.21936 0.22148 0.22598 0.22948 0.23597 0.24180 0.24546 0.24980 0.25267 0.25898 0.26830 0.27350 0.27827 0.28115 0.28588 0.28845 0.29393 0.30712 0.31834 0.32094 0.33739 0.34012 0.34021 0.34069 0.34092 0.34106 0.34115 0.34194 0.34256 0.34309 0.34339 0.34377 0.34448 0.34544 0.34589 0.34615 0.34804 0.34942 0.35117 0.35234 0.35281 0.35291 0.35326 0.35352 0.35547 0.35865 0.37752 0.39571 0.40838 0.42748 0.43399 0.43876 0.44041 0.45078 0.45192 0.45997 0.46375 0.46431 0.46622 0.47587 0.48201 0.48497 0.49076 0.50105 0.51472 0.54171 0.64496 0.82688 0.91596 RFO step: Lambda=-4.88939414D-08. 1 2 3 0.00167125 0.00000116 0.00000000 0.00000071 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.49019 3.66466 2.82564 2.63294 2.69357 2.68934 2.36199 2.72468 2.60894 1.92922 2.92367 2.94551 2.92909 2.94625 2.68006 2.68957 2.08896 2.08746 2.09087 2.08956 2.08968 2.08905 2.08759 2.08904 2.09104 2.67269 2.06770 2.66479 2.07198 2.66970 2.07009 2.67637 2.07259 2.90584 2.89366 2.09804 2.07773 2.07745 2.69118 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2.68923 2.36198 2.72462 2.60899 1.92922 2.92360 2.94553 2.92907 2.94627 2.68003 2.68956 2.08896 2.08746 2.09089 2.08956 2.08967 2.08904 2.08758 2.08905 2.09103 2.67267 2.06772 2.66480 2.07198 2.66972 2.07007 2.67639 2.07261 2.90585 2.89367 2.09802 2.07772 2.07745 2.69114 2.67619 2.08922 2.08569 2.08528 2.08809 2.08542 2.08675 2.64859 2.67268 2.06733 2.67441 2.06804 2.66826 2.07021 2.06810 1.78555 2.09475 2.04746 2.12930 2.09808 2.03711 1.91139 1.96123 1.90549 1.88864 1.90596 1.89039 2.14578 2.09234 2.04503 1.93443 1.95075 1.92243 1.88176 1.89072 1.88174 1.95097 1.94962 1.91277 1.89182 1.87707 1.87877 1.94818 1.93405 1.92406 1.88093 1.88407 1.89061 2.12041 2.09947 2.06322 2.13194 2.09250 2.05867 2.09634 2.09563 2.09120 2.08467 2.09781 2.10071 2.05574 2.13874 2.08764 1.92059 1.82306 1.88716 1.97673 1.93384 1.91758 1.99199 1.84648 1.84089 1.92953 1.91873 1.93357 2.01033 2.20462 2.06767 1.91823 1.95237 1.91825 1.88988 1.89474 1.88914 1.92079 1.93277 1.92266 1.89664 1.89920 1.89107 2.07948 2.07959 2.12188 2.09447 2.10262 2.08602 2.08758 2.07292 2.12268 2.18726 1.88509 2.20961 2.10921 2.07955 2.09443 2.08524 2.09386 2.10405 -2.34294 0.84841 -2.10872 0.01661 2.06651 -1.26300 2.89304 0.85134 2.93829 -0.24016 -1.09673 2.11550 -0.34891 2.84308 1.51238 -0.56653 -2.70675 -1.41588 2.78839 0.64817 -3.10588 0.08694 -0.17057 3.02224 -2.13973 1.01145 -0.04023 3.11095 2.05744 -1.07456 1.05897 -1.04063 -3.13207 -1.08425 3.09933 1.00789 -3.13849 1.04509 -1.04635 1.07053 -1.05274 -3.13333 -3.10005 1.05986 -1.02073 -1.03586 3.12405 1.04346 1.03065 -1.06592 3.12444 -1.05872 3.12790 1.03507 -3.11186 1.07476 -1.01806 -3.12235 0.00465 0.00990 3.13689 -3.13705 -0.00918 0.01359 3.14146 -0.02152 3.11388 3.13438 -0.01341 -0.02521 3.11792 3.12985 -0.01020 -3.08372 0.00963 0.06405 -3.12579 3.10411 0.01315 -0.03903 -3.12999 3.13538 1.03546 -1.06355 -1.11475 3.06851 0.96951 1.04924 -1.05068 3.13350 3.12499 -1.06080 1.03086 1.03522 3.13261 -1.05891 -1.13762 0.95977 3.05143 0.01227 3.08145 -3.09554 -0.02636 -3.08027 0.04839 0.02338 -3.13114 3.07955 -0.06630 0.01037 -3.13547 -0.00501 3.13566 -3.13380 0.00687 0.00865 3.14079 -3.12857 0.00358 -0.01133 3.13977 3.13119 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.008282 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.386493e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 23 25 25 26 15 17 16 18 21 24 24 17 24 49 7 8 9 10 11 12 27 28 29 30 31 32 33 34 35 13 36 14 37 15 38 15 39 19 20 40 41 42 21 22 43 44 45 46 47 48 23 25 50 26 51 26 52 53 1.8469 1.9393 1.4953 1.3933 1.4254 1.4231 1.2499 1.4418 1.3806 1.0209 1.5471 1.5587 1.55 1.5591 1.4182 1.4233 1.1054 1.1046 1.1064 1.1057 1.1058 1.1055 1.1047 1.1055 1.1065 1.4143 1.0942 1.4101 1.0964 1.4127 1.0954 1.4163 1.0968 1.5377 1.5313 1.1102 1.0995 1.0993 1.4241 1.4162 1.1056 1.1037 1.1035 1.105 1.1036 1.1043 1.4015 1.4143 1.094 1.4153 1.0944 1.412 1.0955 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 15 16 21 17 17 24 7 7 7 8 8 9 6 6 11 6 6 6 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 2 2 2 19 19 20 1 1 1 5 5 41 2 2 21 16 16 16 43 43 44 16 16 16 46 46 47 3 3 18 18 18 25 21 21 26 3 3 4 22 22 26 23 23 25 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 18 24 24 49 49 8 9 10 9 10 10 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 14 37 37 15 38 38 15 39 39 13 14 14 19 20 40 20 40 40 5 41 42 41 42 42 21 22 22 43 44 45 44 45 45 46 47 48 47 48 48 18 23 23 25 50 50 26 51 51 4 5 5 26 52 52 25 53 53 102.3092 120.0197 117.2946 121.9997 120.2136 116.7172 109.5139 112.3771 109.1693 108.2089 109.2023 108.3156 122.9494 119.8795 117.1688 110.8308 111.7701 110.1471 107.8174 108.3318 107.8172 111.7825 111.7026 109.5959 108.3951 107.5464 107.6452 111.617 110.8145 110.2423 107.7719 107.9496 108.3236 121.4914 120.2914 118.2121 122.1517 119.8909 117.953 120.1121 120.0719 119.8151 119.4451 120.1963 120.3586 117.7876 122.5405 119.611 110.0394 104.458 108.1266 113.2627 110.7983 109.8651 114.1374 105.7955 105.4762 110.5561 109.9299 110.7826 115.1833 126.3174 118.4669 109.9114 111.8554 109.9103 108.282 108.5563 108.2435 110.056 110.7376 110.1576 108.6695 108.817 108.351 119.1402 119.1555 121.5768 120.0043 120.4738 119.5178 119.6085 118.7699 121.6212 125.3149 108.0143 126.6005 120.8491 119.1484 120.0025 119.476 119.9684 120.5534 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 17 17 15 15 15 18 18 18 16 16 24 24 21 21 24 24 24 49 49 49 17 17 49 49 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 36 36 7 7 37 37 11 11 38 38 12 12 39 39 2 2 2 20 20 20 40 40 40 2 2 2 19 19 19 40 40 40 2 2 22 22 2 2 21 21 3 3 18 18 18 18 50 50 21 21 51 51 22 22 52 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 15 15 17 17 17 16 16 16 18 18 21 21 24 24 17 17 17 17 17 17 24 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 13 14 5 41 42 19 20 40 21 22 18 23 4 5 1 41 42 1 41 42 3 4 3 4 11 12 11 12 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 36 13 36 14 37 14 37 15 38 15 38 15 39 15 39 1 14 1 14 1 13 1 13 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 3 23 3 23 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 23 53 23 -134.2469 48.6047 -120.8035 0.9744 118.4226 -72.4365 165.68 48.7018 168.4026 -13.7105 -62.8197 121.2199 -20.0215 162.8643 86.6527 -32.4652 -155.085 -81.1311 159.751 37.1312 -177.9564 4.9768 -9.769 173.1642 -122.5842 57.981 -2.2909 178.2743 117.9021 -61.5327 60.6847 -59.612 -179.445 -62.1196 177.5837 57.7507 -179.8219 59.8814 -59.9516 61.3184 -60.3368 -179.5456 -177.6365 60.7083 -58.5005 -59.3675 178.9773 59.7685 59.0384 -61.0865 179.0019 -60.6679 179.2071 59.2955 -178.303 61.572 -58.3396 -178.8883 0.2821 0.5608 179.7313 -179.7532 -0.5385 0.78 179.9946 -1.2269 178.4153 179.586 -0.7718 -1.4408 178.6527 179.33 -0.5765 -176.6839 0.5511 3.6729 -179.092 177.8474 0.7492 -2.2463 -179.3445 179.5501 59.2347 -61.0315 -63.9574 175.7272 55.461 60.0256 -60.2898 179.444 179.0335 -60.7939 59.0474 59.2958 179.4685 -60.6902 -65.1953 54.9774 174.8187 0.6887 176.5477 -177.3746 -1.5157 -176.4807 2.7825 1.3441 -179.3927 176.4542 -3.7921 0.5959 -179.6504 -0.2868 179.6628 -179.5571 0.3925 0.4987 179.9586 -179.2478 0.2121 -0.6532 179.8901 179.3975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.2945999999997 AuxInfo=1/0/N:19,20,8,9,10,25,26,22,23,11,12,13,14,17,16,7,15,18,21,24,6,5,4,2,3,1/E:(1,2)(3,4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:53SOOO1NCC3CCCC3C3C3C3C3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s2;s1s5;s2;s16;s16;s3s18;s18;s21;s3s4s5;s22;s23s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s17;s19;s19;s19;s20;s20;s20;s5;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2417961 0.1327635 0.0943113 -10.04007 -9.95929 -9.95844 -9.95693 -9.95400 -9.92957 -9.91562 -9.90685 -9.90668 -9.90641 -9.90471 -9.90397 -9.90239 -9.90152 -9.90097 -9.89954 -9.88167 -9.88149 -9.87894 -9.87875 -9.87803 -7.68953 -5.71286 -5.70732 -5.69818 -1.02878 -0.98366 -0.94278 -0.86147 -0.80441 -0.78933 -0.75728 -0.72687 -0.72545 -0.69139 -0.68938 -0.67368 -0.66336 -0.62590 -0.62094 -0.61884 -0.61226 -0.57608 -0.57408 -0.55567 -0.54102 -0.53980 -0.52600 -0.50869 -0.50067 -0.47917 -0.45475 -0.44687 -0.43575 -0.43129 -0.42765 -0.41714 -0.41106 -0.40557 -0.40322 -0.39850 -0.39514 -0.38919 -0.38514 -0.38361 -0.37453 -0.37080 -0.36318 -0.35648 -0.35422 -0.34906 -0.34370 -0.33875 -0.33405 -0.33097 -0.32720 -0.32398 -0.32114 -0.31958 -0.30978 -0.30624 -0.29734 -0.28957 -0.28128 -0.27808 -0.27239 -0.25476 -0.23951 -0.23811 -0.23369 -0.22906 -0.22438 -0.21962 -0.20151 -0.19516 -0.04183 -0.03969 -0.03731 -0.02730 0.00343 0.03127 0.04274 0.05735 0.06753 0.07981 0.08547 0.08622 0.09661 0.09834 0.10235 0.10542 0.11167 0.11372 0.12015 0.12284 0.12596 0.12943 0.13405 0.13669 0.13875 0.14330 0.15080 0.15115 0.15538 0.15849 0.16449 0.16736 0.17042 0.17431 0.17823 0.18210 0.18511 0.19013 0.19596 0.20070 0.20220 0.20781 0.21410 0.21805 0.22253 0.22606 0.23069 0.23405 0.23590 0.24252 0.25081 0.25616 0.26250 0.26549 0.26962 0.27085 0.27310 0.27737 0.28330 0.28748 0.29331 0.29591 0.30225 0.30372 0.31353 0.31989 0.32622 0.33009 0.33299 0.33813 0.34365 0.34811 0.35189 0.35751 0.35946 0.36843 0.37481 0.37917 0.38126 0.38730 0.38984 0.39661 0.39942 0.40248 0.40353 0.41001 0.41238 0.41578 0.42214 0.42526 0.43029 0.43387 0.43929 0.44276 0.44985 0.45392 0.45600 0.46461 0.47046 0.48248 0.48530 0.48589 0.49557 0.50312 0.51206 0.51423 0.52437 0.53074 0.54388 0.55620 0.55771 0.56881 0.58639 0.59720 0.61347 0.62119 0.62557 0.63390 0.64745 0.65267 0.65321 0.65654 0.66489 0.67375 0.67940 0.68283 0.70910 0.71994 0.74454 0.74525 0.76564 0.76672 0.79764 0.81501 0.83385 0.84773 0.85046 0.86925 0.89164 0.89402 0.90964 0.91810 0.92216 0.93513 0.93969 0.95384 0.96123 0.96312 0.96915 0.97463 0.98713 0.99857 1.00726 1.03261 1.03979 1.04635 1.04898 1.05435 1.06977 1.08097 1.08761 1.09687 1.09881 1.11465 1.11882 1.13372 1.14365 1.15468 1.15596 1.15867 1.16614 1.17947 1.18937 1.22379 1.22818 1.24428 1.25581 1.27700 1.28212 1.29703 1.31847 1.32338 1.35370 1.35672 1.42854 1.44704 1.47048 1.47678 1.53318 1.69055 1.77652 1.81291 5.15439 5.16787 5.23976 7.49521 22.29379 22.33245 22.37559 22.50053 22.52729 22.53782 22.55635 22.58371 22.58802 22.60074 22.64058 22.64577 22.65111 22.66017 22.67421 22.67977 22.68390 22.72382 22.73735 22.80243 22.82523 31.48910 41.54332 41.56702 41.59499 191.75809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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0.26091 0.56574 0.10940 -0.13464 0.16970 -0.15657 -0.30519 0.37333 0.47726 -0.34119 0.48522 -0.27110 0.72226 -0.25781 0.09328 0.13967 -0.12465 -0.09492 0.18838 -0.61046 0.08226 -0.96555 -0.85730 -0.27869 0.13018 1.17094 1.42957 1.85515 -1.23721 0.10795 0.69439 0.94818 1.44930 0.07553 -0.16842 -0.30422 -0.65846 0.28071 0.14092 -0.52953 -0.27825 -0.22503 -0.02943 -0.82275 -0.17763 -0.22141 0.13195 -0.09247 -0.04206 -0.35965 -0.06246 0.48844 -0.01293 -0.31846 0.27279 -0.80781 0.43651 -0.40485 -0.39777 0.23757 0.10333 -0.13543 0.32554 -0.07300 -0.23577 -0.53492 -0.65490 -0.26210 0.18151 0.36343 -0.17438 -0.27777 0.12586 -0.19025 -0.01060 0.37906 0.06283 0.82281 0.28475 -2.02332 0.71512 -2.33063 -0.18417 -0.53029 -0.21340 0.08352 1.25139 -0.99030 0.42256 0.22185 -0.36182 -0.18875 1.23821 -0.87768 1.30778 0.22802 -0.01540 -0.55936 1.47708 -1.93518 -0.04593 -0.14078 -0.20890 -0.56563 -0.00882 0.00058 0.02576 -0.00840 -0.07422 0.00781 -0.01238 -0.00036 0.04410 -0.10859 -0.03055 0.00418 0.06887 -0.00758 0.00458 0.00990 -0.00059 -0.01893 -0.02207 0.02195 -0.03375 0.00236 0.00152 0.03540 0.00086 -0.00442 0.00786 -0.04210 -0.03876 -0.00183 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.4269 -2.9779 -1.9186 3.5681 -153.3813 -153.4972 -161.4729 -3.9209 3.9223 -2.6469 2.7358 2.6199 -5.3558 -3.9209 3.9223 -2.6469 -169.5880 -66.3137 2.1563 -71.5954 -55.4662 -0.1282 5.3244 -12.0094 1.8557 19.6008 -9164.6829 -4974.3263 -907.7384 -137.9008 -77.6975 -182.6336 52.8761 22.7273 17.3624 -2439.4956 -1814.7982 -991.2864 -82.9834 17.2936 18.4330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.2945999999997 AuxInfo=1/0/N:19,20,8,9,10,25,26,22,23,11,12,13,14,17,16,7,15,18,21,24,6,5,4,2,3,1/E:(1,2)(3,4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:53SOOO1NCC3CCCC3C3C3C3C3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s2;s1s5;s2;s16;s16;s3s18;s18;s21;s3s4s5;s22;s23s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s17;s19;s19;s19;s20;s20;s20;s5;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3040447 0.0904516 0.0837142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115107 LenC2= 18737 LenP2D= 55805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.35D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1492.77478464403 -1492.78663540409 -0.011850760065 -1493.17679508900 -0.390159684907 -1492.93724632544 0.239548763560 -1493.33284348726 -0.395597161816 -1493.36849564045 -0.035652153194 -1493.37076394279 -0.002268302339 -1493.37106065134 -0.000296708550 -1493.37108835282 -0.000027701479 -1493.37109418700 -0.000005834180 -1493.37116543084 -0.000071243844 -1493.37117651043 -0.000011079587 -1493.37117444232 0.000002068111 -1493.37117687251 -0.000002430192 -1493.37117694747 -0.000000074956 -1493.37117694875 -0.000000001281 -1493.37117694884 -0.000000000089 -1493.37117694890 -0.000000000068 -1493.37117695 18 1.488617057045e+03 -8.582251726541e+03 3.058462853109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67971946e-01 -1.17159175e+00 -7.54846859e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011224037 0.032246172 -0.013187557 0.021261822 0.023732150 0.011144300 0.007327632 0.002107134 -0.019131295 -0.011279856 0.000236280 0.036453515 -0.007282168 -0.011793174 -0.005179229 0.004726889 -0.010950249 0.002295553 0.025433426 -0.062839839 -0.002783874 -0.000675876 -0.001488149 0.002162034 -0.000554759 0.001330618 -0.000509617 0.003061486 0.001472342 0.002559655 -0.005948699 0.022610511 -0.020710396 -0.011270240 0.022802409 0.017124974 -0.001331091 0.006814300 -0.012837750 0.000168490 0.000621925 0.014884259 0.000065325 -0.004531472 0.001408203 0.014137236 -0.030375046 -0.015502157 -0.023183906 -0.002281061 0.006353394 -0.010094676 -0.020449309 0.008959236 -0.002141738 -0.003516179 0.008116638 0.002843066 0.008774345 -0.004799056 0.005746710 0.016095949 -0.009264338 -0.012253175 -0.009985996 0.003894752 -0.018698605 0.005713287 0.000211737 0.029771766 0.016466816 -0.015638792 -0.006306679 -0.007204297 0.003517511 -0.013826219 0.005253095 -0.001469529 -0.006363512 0.000050937 -0.004009664 -0.001627614 0.003626814 0.005511693 0.003735009 -0.005805675 0.000122175 0.003731097 0.003929276 -0.003513591 -0.004954009 0.000543259 -0.004286584 0.001567799 -0.004584859 0.003793307 -0.002094019 0.003043749 0.005577225 0.003998037 0.003914113 -0.002746075 0.001428349 -0.006394962 -0.000311281 0.003108242 -0.007220786 -0.001453028 0.001445025 -0.004681706 0.004446820 -0.002312141 0.005063182 -0.003907149 -0.002389606 0.005606988 0.003219634 -0.009673102 0.000844513 -0.000624551 -0.001215831 -0.003717205 0.003653427 0.005777644 0.012951417 0.002440949 0.002474841 -0.004912800 -0.003848629 -0.005468823 -0.003070748 0.003968568 0.006461737 0.003020162 0.001424045 0.001200718 -0.006312523 -0.002972157 -0.002744912 0.003752299 -0.004794811 0.005753947 0.001200446 0.004153743 0.000510138 -0.001297677 -0.005869868 0.004635937 -0.004848484 0.001801420 0.002365406 0.005920945 -0.002208132 -0.004454467 -0.003810731 0.002549927 -0.005816090 0.002327496 -0.000189584 0.062839839 0.010833658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1493.41337893833 -1493.41339157878 -0.000012640448 -1493.41339151491 0.000000063869 -1493.41339163551 -0.000000120598 -1493.41339164362 -0.000000008112 -1493.41339164568 -0.000000002058 -1493.41339164579 -0.000000000109 -1493.41339164589 -0.000000000100 -1493.41339165 8 1.486781535190e+03 -8.429891337163e+03 2.983698197355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.089372 0.092480 0.096687 0.097863 0.102764 0.110141 0.119732 0.123106 0.124319 0.124832 0.129426 0.131608 0.136320 0.140403 0.147211 0.150666 0.152931 0.157377 0.162327 0.164505 0.167571 0.168049 0.169565 0.177685 0.178365 0.179229 0.183116 0.189351 0.191935 0.195284 0.205396 0.212965 0.214374 0.216658 0.219628 0.224026 0.228773 0.234934 0.239381 0.242748 0.246548 0.252800 0.256307 0.262992 0.273415 0.276091 0.276491 0.281084 0.287429 0.289852 0.291021 0.293865 0.302876 0.305844 0.310605 0.316981 0.322943 0.327459 0.331172 0.334279 0.347464 0.349703 0.354330 0.356532 0.361258 0.368263 0.371006 0.377789 0.378259 0.382886 0.387350 0.390319 0.392257 0.396334 0.403148 0.407272 0.409993 0.413545 0.417896 0.422040 0.422516 0.425156 0.433047 0.436478 0.441078 0.442639 0.456025 0.457225 0.460838 0.467171 0.474281 0.486670 0.496801 0.502941 0.509959 0.517041 0.524982 0.530526 0.547453 0.557274 0.560306 0.570753 0.585049 0.609952 0.613976 0.616657 0.618819 0.621634 0.629490 0.637400 0.646469 0.660310 0.671018 0.682769 0.691843 0.696397 0.711397 0.722496 0.728342 0.761608 0.774177 0.792677 0.807781 0.835125 0.851815 0.853330 0.870070 0.888270 0.894589 0.915363 0.917442 0.920910 0.927247 0.945505 0.951263 0.955722 0.960877 0.966250 0.983770 0.992137 1.001232 1.010628 1.015068 1.031845 1.044443 1.060024 1.073243 1.075760 1.086525 1.088617 1.098755 1.114802 1.119253 1.131770 1.143084 1.146823 1.150697 1.153297 1.156184 1.164259 1.170270 1.192303 1.208655 1.219117 1.245049 1.251230 1.259044 1.275968 1.284185 1.288955 1.292583 1.321702 1.342196 1.409713 1.435061 1.469044 1.487129 1.556114 1.729323 1.759120 1.840572 5.166058 5.187631 5.250436 7.471677 22.283617 22.334222 22.369353 22.493387 22.519127 22.535949 22.545133 22.583277 22.585755 22.598647 22.634078 22.634425 22.638015 22.650289 22.652300 22.666124 22.668856 22.714599 22.734505 22.772652 22.811894 31.459607 41.540500 41.554117 41.586812 191.721453 121.096109 29.115504 29.115782 29.116941 22.045403 15.959532 15.958831 15.955564 15.955630 15.960994 15.955989 15.960511 15.954548 15.955842 15.954989 15.955405 15.956178 15.954660 15.954445 15.954170 15.953592 15.955852 15.955764 15.956235 15.956635 15.956655 18.392793 17.452823 17.460599 17.472821 2.422264 2.523120 2.764168 2.067944 1.487030 1.577962 1.473573 1.534831 1.717396 1.738124 1.592475 1.704589 1.720290 1.372696 1.358324 1.337814 1.962419 1.536539 1.782265 1.532850 1.496993 1.626479 1.500894 1.571695 1.275900 1.408161 1.574961 1.290155 1.386184 1.448969 1.297985 1.369619 1.320900 1.449791 1.285025 1.399545 1.398598 1.127150 1.310375 1.227469 1.249842 1.159135 1.655568 1.322804 1.142464 1.272155 1.146721 1.331415 1.632964 1.173460 1.364680 1.117857 1.081505 1.273027 1.352942 1.292549 1.565552 1.296872 1.689751 1.501027 1.582017 1.865053 2.087763 1.932733 2.023560 1.496425 1.399256 1.530020 1.787303 1.740031 1.801179 1.504508 1.373914 1.634879 2.074021 1.833207 2.366709 2.254085 1.466300 1.317808 1.991887 1.337668 1.456551 1.191347 1.505480 1.667869 1.172768 1.278393 1.410422 1.293668 1.153844 1.234453 1.187009 1.262466 1.194242 1.250047 1.386708 1.770120 0.993348 1.032569 1.441029 1.126953 1.207724 1.103185 1.735323 1.358731 1.251154 1.111675 1.496663 1.266392 1.448755 1.176126 1.134288 1.246081 1.309513 1.327378 1.278196 1.526737 1.252277 1.468151 1.377298 1.372883 1.549772 1.401574 1.639802 1.809040 1.478706 1.519874 1.574157 1.643441 1.334833 1.534379 1.363076 1.315690 1.530205 1.374805 1.373798 1.569306 1.516256 2.249842 1.332543 1.580407 1.569057 1.768522 1.763345 1.779693 1.857204 1.775723 1.970184 1.735010 1.958007 1.933661 1.748865 1.229972 1.898567 1.732678 1.641014 1.832065 1.750080 2.185919 2.248017 2.090638 2.248736 2.167622 2.154219 2.027915 2.051017 2.047063 1.860848 2.633032 2.019402 2.111727 1.929200 2.278365 2.209461 2.132772 2.109504 2.386885 2.011810 2.252341 2.005018 2.029266 1.956603 1.916538 2.575770 2.696714 2.684406 2.887809 2.423777 2.701625 2.168875 2.438843 2.392580 2.152353 2.231442 2.445782 2.451519 2.182718 2.426328 2.548464 2.405887 2.396945 2.411086 2.676479 2.907608 2.662862 2.696837 2.797490 2.808916 2.886860 2.843963 2.873509 2.832461 2.886496 2.928728 2.980283 3.151102 2.992320 3.044134 2.960358 3.042372 2.992424 3.024728 2.888053 2.902576 2.938249 2.856531 2.758224 2.907640 2.805667 2.679161 2.761046 2.890473 2.735275 2.656608 2.652719 2.763927 2.724383 2.623685 2.761156 2.778047 2.688584 2.660865 2.688972 2.742064 2.763822 2.757466 2.613949 3.017893 2.829877 2.873249 2.872023 2.878620 2.776686 3.128116 3.655537 2.976755 3.020467 3.140667 5.106092 5.321353 5.437292 13.880483 13.841920 13.869315 29.761434 57.406686 57.407614 57.395780 57.411125 57.395344 57.406842 57.409771 57.406442 57.408431 57.399123 57.394872 57.378987 57.395672 57.394741 57.396617 57.397328 57.399411 57.387568 57.397177 57.382685 57.384429 80.073870 105.841766 105.846413 105.840404 495.261979 1.486781535190D+03 PT63984.600S Sun May 7 22:37:58 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74101 1.22739 0.97731 1.00786 1.06897 0.86703 1.79262 1.79592 1.80890 0.21176 0.21115 0.20916 0.62717 0.67036 0.83594 0.40566 0.46919 0.84110 1.13216 0.85954 0.93133 0.89749 1.09566 1.14491 1.24990 0.26529 0.27677 0.40673 1.13225 0.85942 0.93999 0.89356 1.15910 1.14229 1.16984 0.33117 0.31800 0.36639 1.13247 0.85922 0.97255 0.83948 1.16788 1.18567 1.05165 0.39534 0.41306 0.22774 1.15909 0.83123 0.82138 0.67553 1.06323 1.08296 0.98966 0.27772 0.26735 0.17392 1.17435 0.81394 0.72575 0.50077 0.85822 0.85760 0.86327 0.01461 0.04497 -0.00010 1.17435 0.81382 0.75784 0.37173 0.78485 0.89463 0.93845 0.14737 -0.09287 -0.32657 1.17424 0.81419 0.72502 0.70763 0.90252 0.90068 0.91482 0.17167 0.18699 0.22147 1.17424 0.81420 0.72467 0.71473 0.91809 0.91174 0.88614 0.22600 0.24335 0.16066 1.17425 0.81424 0.72686 0.69214 0.88262 0.92610 0.90553 0.16258 0.22718 0.20495 1.17430 0.81394 0.75007 0.54805 0.79594 0.91037 0.95022 0.22597 0.06922 0.17129 1.17429 0.81396 0.75169 0.52408 0.79680 0.90989 0.95029 0.20096 0.10864 0.18520 1.17437 0.81395 0.75337 0.52812 0.78593 0.90417 0.93644 0.18865 0.04704 0.15868 1.17435 0.81396 0.75337 0.52156 0.78469 0.91356 0.93200 0.18414 0.05195 0.09554 1.17433 0.81399 0.74148 0.61200 0.83369 0.84349 0.94444 0.22203 -0.00009 0.03007 1.17440 0.81409 0.74835 0.50859 0.94521 0.76493 0.85827 0.09898 0.02746 0.04476 1.17426 0.81425 0.72205 0.80341 0.82673 0.90389 0.93064 0.10969 0.19673 0.19166 1.17431 0.81386 0.77363 0.25468 0.80211 0.93788 0.85331 0.00539 -0.00492 0.13735 1.17421 0.81424 0.72799 0.68269 0.92630 0.89940 0.90726 0.21648 0.16568 0.18262 1.17421 0.81423 0.72726 0.68785 0.90483 0.92677 0.90094 0.18251 0.20162 0.17848 1.17431 0.81385 0.77133 0.29148 0.86180 0.87995 0.84869 -0.05117 0.01178 0.15722 1.17431 0.81402 0.75170 0.52025 0.92359 0.92085 0.80434 0.01238 0.19406 0.23136 1.17433 0.81402 0.75508 0.51525 0.91853 0.92713 0.80144 0.02360 0.17665 0.22332 1.17446 0.81439 0.80024 0.10920 0.83169 0.81329 0.85031 0.11252 0.11420 0.09942 1.17437 0.81410 0.75469 0.52146 0.93051 0.90770 0.78832 0.07613 0.04786 0.21734 1.17436 0.81414 0.75388 0.51687 0.94014 0.89819 0.79310 0.13181 0.01025 0.19391 0.51854 0.25068 0.51690 0.26212 0.51493 0.27281 0.51550 0.26415 0.51578 0.26586 0.51488 0.26042 0.51709 0.26561 0.51427 0.25946 0.51493 0.27237 0.52212 0.21294 0.52095 0.22945 0.51935 0.22673 0.51970 0.23678 0.52205 0.27320 0.50970 0.19574 0.51405 0.20014 0.51327 0.27925 0.51616 0.26313 0.51388 0.24054 0.51314 0.28434 0.51346 0.25329 0.51335 0.25025 0.48997 0.17296 0.51823 0.23868 0.51566 0.23083 0.52016 0.24785 0.51995 0.24631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.231498 -0.259776 -0.312014 -0.245059 -0.342062 0.146625 0.536401 -0.719231 -0.773817 -0.716446 -0.409374 -0.415807 -0.290725 -0.225115 -0.215431 0.014963 -0.673315 0.252415 -0.696875 -0.698699 0.240757 -0.346868 -0.329344 0.280284 -0.232489 -0.226654 0.230783 0.220976 0.212266 0.220351 0.218365 0.224703 0.217299 0.226268 0.212696 0.264944 0.249597 0.253920 0.243520 0.204745 0.294561 0.285812 0.207485 0.220716 0.245578 0.202521 0.233253 0.236395 0.337074 0.243082 0.253511 0.231995 0.233745 0.00000 -10.05354 -9.97008 -9.96759 -9.96338 -9.96098 -9.92963 -9.91789 -9.90930 -9.90892 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0.15293 0.15738 0.16233 0.16450 0.16757 0.16805 0.16957 0.17768 0.17837 0.17923 0.18312 0.18935 0.19194 0.19528 0.20540 0.21296 0.21437 0.21666 0.21963 0.22403 0.22877 0.23493 0.23938 0.24275 0.24655 0.25280 0.25631 0.26299 0.27342 0.27609 0.27649 0.28108 0.28743 0.28985 0.29102 0.29387 0.30288 0.30584 0.31061 0.31698 0.32294 0.32746 0.33117 0.33428 0.34746 0.34970 0.35433 0.35653 0.36126 0.36826 0.37101 0.37779 0.37826 0.38289 0.38735 0.39032 0.39226 0.39633 0.40315 0.40727 0.40999 0.41354 0.41790 0.42204 0.42252 0.42516 0.43305 0.43648 0.44108 0.44264 0.45602 0.45723 0.46084 0.46717 0.47428 0.48667 0.49680 0.50294 0.50996 0.51704 0.52498 0.53053 0.54745 0.55727 0.56031 0.57075 0.58505 0.60995 0.61398 0.61666 0.61882 0.62163 0.62949 0.63740 0.64647 0.66031 0.67102 0.68277 0.69184 0.69640 0.71140 0.72250 0.72834 0.76161 0.77418 0.79268 0.80778 0.83512 0.85182 0.85333 0.87007 0.88827 0.89459 0.91536 0.91744 0.92091 0.92725 0.94550 0.95126 0.95572 0.96088 0.96625 0.98377 0.99214 1.00123 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5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74106 1.22733 0.97816 1.00767 1.07359 0.87148 1.80090 1.79851 1.79552 0.21053 0.21109 0.21194 0.73050 0.69816 0.65509 0.65976 0.58973 0.56495 1.13233 0.85934 0.94146 0.92069 1.17749 1.12149 1.13140 0.36645 0.31819 0.32130 1.13231 0.85939 0.94253 0.90245 0.99912 1.15413 1.28880 0.20143 0.37944 0.47156 1.13250 0.85918 0.97217 0.85708 1.22348 1.08773 1.07743 0.38344 0.32200 0.34173 1.15911 0.83124 0.82563 0.67416 0.96603 1.07951 1.08435 0.07511 0.29380 0.31213 1.17439 0.81397 0.72542 0.51460 0.85508 0.85125 0.85562 0.03025 0.02699 0.01336 1.17444 0.81391 0.75454 0.42833 0.89077 0.81082 0.86477 -0.14700 0.05464 -0.14499 1.17428 0.81427 0.72589 0.69967 0.91250 0.86260 0.92038 0.19988 0.14428 0.24550 1.17426 0.81424 0.72370 0.71541 0.87592 0.91769 0.90915 0.17281 0.23494 0.20927 1.17429 0.81426 0.72598 0.69966 0.91904 0.91349 0.86252 0.22059 0.21771 0.15055 1.17438 0.81400 0.74970 0.57166 0.92014 0.82206 0.87357 0.19779 0.16082 0.12758 1.17437 0.81397 0.75059 0.55293 0.90144 0.82776 0.88648 0.05824 0.21795 0.23765 1.17439 0.81402 0.75193 0.54130 0.88556 0.83580 0.88862 -0.02650 0.17854 0.22939 1.17438 0.81392 0.75157 0.57199 0.94526 0.80456 0.86640 0.19554 0.08930 0.03433 1.17445 0.81400 0.74211 0.64106 0.87024 0.81961 0.87280 0.05211 0.17459 0.06998 1.17452 0.81407 0.75096 0.53358 0.91596 0.73679 0.86663 0.08921 0.05700 0.03554 1.17436 0.81429 0.72179 0.80777 0.78369 0.92155 0.90610 0.08498 0.23184 0.20034 1.17441 0.81392 0.77443 0.28986 0.81300 0.94172 0.79182 0.08204 -0.04453 0.05407 1.17422 0.81430 0.72477 0.69864 0.90794 0.90923 0.90279 0.19181 0.19917 0.17322 1.17422 0.81428 0.72496 0.70398 0.91968 0.92388 0.87584 0.20730 0.19916 0.15580 1.17438 0.81396 0.76527 0.34316 0.85362 0.79883 0.89709 0.06859 0.01932 0.03463 1.17431 0.81414 0.74709 0.51933 0.85506 0.91394 0.86831 0.12781 0.15616 0.17226 1.17438 0.81408 0.75390 0.54048 0.84922 0.93273 0.83949 0.11847 0.15650 0.16246 1.17454 0.81433 0.80282 0.13880 0.80247 0.83230 0.82175 0.09953 0.08901 0.11761 1.17441 0.81413 0.75380 0.53781 0.84892 0.91707 0.83772 0.15749 0.07688 0.11896 1.17438 0.81420 0.75194 0.52371 0.86231 0.89082 0.86129 0.17876 -0.01596 0.19214 0.51065 0.26718 0.51313 0.27044 0.51097 0.28228 0.51168 0.27309 0.51141 0.27168 0.51129 0.27284 0.51294 0.26757 0.51067 0.26743 0.51098 0.28245 0.51851 0.23379 0.51730 0.25008 0.51476 0.23847 0.50582 0.18519 0.51892 0.29008 0.50452 0.19265 0.51134 0.20613 0.50824 0.28260 0.51059 0.24876 0.50754 0.23485 0.50841 0.29102 0.50955 0.26383 0.50479 0.24285 0.48860 0.17089 0.51533 0.24555 0.51166 0.23805 0.51588 0.25922 0.51539 0.25500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.174029 -0.290144 -0.331147 -0.256742 -0.301056 0.139066 0.499763 -0.699264 -0.747390 -0.698089 -0.411697 -0.421370 -0.273065 -0.247260 -0.230961 0.025735 -0.646738 0.309257 -0.696090 -0.699102 0.231140 -0.348404 -0.341702 0.306849 -0.237195 -0.233578 0.222169 0.216430 0.206749 0.215237 0.216910 0.215863 0.219495 0.221899 0.206574 0.247702 0.232613 0.246770 0.308999 0.191003 0.302828 0.282531 0.209156 0.240650 0.257611 0.200566 0.226618 0.252358 0.340504 0.239114 0.250295 0.224902 0.229610 0.00000 7.96964582e-02 -3.22901253e-01 -1.78765270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2026 -0.8207 -0.4544 0.9597 -150.3096 -145.1791 -162.4701 1.6397 -0.3149 0.0663 2.3433 7.4738 -9.8171 1.6397 -0.3149 0.0663 2.7436 94.6937 63.7520 -36.2603 -30.7779 58.4602 -19.9099 14.4609 7.5513 -13.7154 -13015.0936 -2812.7819 -2091.6383 779.4664 -325.8683 734.7155 183.7701 -11.9248 249.7490 -2611.3820 -2441.8742 -813.0967 55.2788 45.9196 210.3354 0 -1493.4133916 6.965E-9 1.11E-5 1.7422198,5.5565906,-7.2988104,1.2190632,-0.2341105,0.0492657 C01 [X(C21H27N1O3S1)] 0.0796965 -0.3229013 -0.1787653 @ 0.000024875 -0.000025934 -0.000025953 -0.000007983 0.000025984 0.000015642 0.000034839 -0.000028035 0.000005331 0.000004243 0.000000419 0.000003224 -0.000004871 -0.000017908 0.000004463 -0.000012991 0.000003610 -0.000004513 0.000005812 0.000014257 -0.000005726 -0.000007876 0.000005898 -0.000009545 -0.000012253 0.000012456 -0.000002645 0.000012945 -0.000008003 0.000008017 0.000001889 -0.000020678 0.000004423 0.000010290 -0.000004451 -0.000002721 0.000003430 0.000004178 -0.000010977 -0.000010730 0.000002070 0.000000021 -0.000024378 0.000016573 0.000017420 -0.000007772 -0.000053943 -0.000032482 -0.000011906 0.000026867 0.000019392 -0.000021541 -0.000002431 0.000004517 0.000004370 -0.000004148 0.000005292 -0.000011406 0.000017449 0.000000279 0.000021448 0.000018860 -0.000020687 0.000006883 0.000002259 -0.000001168 0.000001589 -0.000008602 0.000007237 -0.000030838 -0.000000943 0.000001315 0.000005769 -0.000004371 -0.000002496 -0.000004836 0.000008427 0.000000897 -0.000002048 -0.000008915 -0.000001118 -0.000001592 0.000000167 0.000001172 0.000003766 -0.000004716 0.000001176 -0.000001419 0.000005751 -0.000005739 0.000004438 0.000006943 -0.000001949 -0.000007768 0.000000128 -0.000000046 0.000007735 0.000005319 0.000005358 -0.000002767 0.000004910 0.000000723 -0.000003972 0.000001081 -0.000004841 0.000013891 0.000001344 0.000004578 0.000002739 0.000003947 0.000002495 0.000001181 -0.000004385 0.000002045 -0.000008967 -0.000003638 -0.000001346 0.000002280 0.000014121 0.000009773 -0.000008113 -0.000002768 0.000005362 0.000008834 -0.000001000 -0.000008785 -0.000004938 0.000002773 -0.000006392 0.000007632 -0.000003578 0.000000252 -0.000002941 0.000006538 0.000012474 0.000001483 -0.000000692 0.000002857 0.000006288 -0.000007272 -0.000000258 0.000008716 -0.000000269 0.000002947 0.000006079 0.000006536 0.000001692 0.000002822 -0.000000981 -0.000003779 -0.000004139 -0.000000581 0.000000000 -0.000000882 0.000001841 -0.000000792 0.000002661 -0.000002468 0.000003588 346.2945999999997 AuxInfo=1/0/N:19,20,8,9,10,25,26,22,23,11,12,13,14,17,16,7,15,18,21,24,6,5,4,2,3,1/E:(1,2)(3,4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:53SOOO1NCC3CCCC3C3C3C3C3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s2;s1s5;s2;s16;s16;s3s18;s18;s21;s3s4s5;s22;s23s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s17;s19;s19;s19;s20;s20;s20;s5;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000039712 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H27NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.2945999999997 0 1 AuxInfo=1/0/N:19,20,8,9,10,25,26,22,23,11,12,13,14,17,16,7,15,18,21,24,6,5,4,2,3,1/E:(1,2)(3,4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:53SOOO1NCC3CCCC3C3C3C3C3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s2;s1s5;s2;s16;s16;s3s18;s18;s21;s3s4s5;s22;s23s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s17;s19;s19;s19;s20;s20;s20;s5;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7123.inp" -scrdir="/scratch/" chk=000039712-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000066 0.078149 0.023732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.582756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2465.9982659529 322 744 322 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C21H27NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.2945999999997 AuxInfo=1/0/N:19,20,8,9,10,25,26,22,23,11,12,13,14,17,16,7,15,18,21,24,6,5,4,2,3,1/E:(1,2)(3,4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:53SOOO1NCC3CCCC3C3C3C3C3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;s2;s1s5;s2;s16;s16;s3s18;s18;s21;s3s4s5;s22;s23s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s17;s19;s19;s19;s20;s20;s20;s5;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3040447 0.0904516 0.0837142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115107 LenC2= 18737 LenP2D= 55805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.35D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1492.84747768971 -1492.80788491423 0.039592775483 -1493.19190838401 -0.384023469780 -1493.24522007028 -0.053311686275 -1493.40475257667 -0.159532506391 -1493.41125547785 -0.006502901175 -1493.41291101520 -0.001655537353 -1493.41333347378 -0.000422458579 -1493.41335107668 -0.000017602905 -1493.41338637571 -0.000035299027 -1493.41339659895 -0.000010223237 -1493.41339457368 0.000002025268 -1493.41339719698 -0.000002623303 -1493.41339725418 -0.000000057201 -1493.41339725844 -0.000000004259 -1493.41339725876 -0.000000000313 -1493.41339725878 -0.000000000025 -1493.41339725879 -0.000000000013 -1493.41339726 18 1.486781756415e+03 -8.429891447985e+03 2.983698028358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 4.70D+02 7.68D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.50D+02 2.11D+00. 159 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 5.60D-01 6.86D-02. 159 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 2.06D-04 8.41D-04. 91 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 4.10D-08 1.85D-05. 10 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 6.18D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 2.01D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 740 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.802 2.856 254.012 -36.368 10.838 216.453 514.359 3.939 484.441 -83.807 39.623 396.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9249.900S Sun May 7 23:16:55 2017 -88.07831 -18.80743 -18.78613 -18.75396 -14.04407 -10.05353 -9.97009 -9.96760 -9.96338 -9.96098 -9.92963 -9.91789 -9.90929 -9.90892 -9.90852 -9.90765 -9.90400 -9.90317 -9.89943 -9.89795 -9.89653 -9.88421 -9.88129 -9.88107 -9.88012 -9.87981 -7.67931 -5.70269 -5.69775 -5.68845 -1.01644 -0.96318 -0.93941 -0.86976 -0.78080 -0.77697 -0.74103 -0.71909 -0.70813 -0.68438 -0.67079 -0.66792 -0.65383 -0.62045 -0.61425 -0.61173 -0.60944 -0.57319 -0.56669 -0.54332 -0.53869 -0.53079 -0.52031 -0.50645 -0.48803 -0.47117 -0.44599 -0.44319 -0.43644 -0.42538 -0.41192 -0.40901 -0.40519 -0.40213 -0.39513 -0.39011 -0.38692 -0.38679 -0.38025 -0.37816 -0.37032 -0.36437 -0.35843 -0.34785 -0.34542 -0.34332 -0.33776 -0.33461 -0.32969 -0.32765 -0.32210 -0.31734 -0.31485 -0.31009 -0.30599 -0.30560 -0.29203 -0.28629 -0.27862 -0.27582 -0.27105 -0.27066 -0.26162 -0.24374 -0.23689 -0.22280 -0.22065 -0.21833 -0.19025 -0.18418 -0.04425 -0.03756 -0.03437 -0.02815 -0.01874 0.01479 0.02970 0.04034 0.06468 0.08058 0.08226 0.08937 0.09248 0.09669 0.09787 0.10277 0.11015 0.11973 0.12311 0.12432 0.12484 0.12943 0.13160 0.13632 0.14041 0.14721 0.15066 0.15292 0.15738 0.16232 0.16449 0.16757 0.16805 0.16957 0.17768 0.17837 0.17923 0.18312 0.18936 0.19194 0.19528 0.20540 0.21296 0.21437 0.21666 0.21963 0.22402 0.22879 0.23494 0.23938 0.24276 0.24657 0.25280 0.25630 0.26298 0.27343 0.27612 0.27651 0.28106 0.28743 0.28988 0.29100 0.29389 0.30292 0.30585 0.31060 0.31698 0.32296 0.32745 0.33118 0.33429 0.34749 0.34972 0.35434 0.35657 0.36125 0.36824 0.37102 0.37780 0.37827 0.38290 0.38735 0.39032 0.39226 0.39630 0.40315 0.40727 0.41009 0.41357 0.41785 0.42203 0.42252 0.42517 0.43303 0.43648 0.44108 0.44266 0.45600 0.45722 0.46083 0.46715 0.47428 0.48667 0.49680 0.50294 0.50993 0.51706 0.52498 0.53050 0.54749 0.55728 0.56032 0.57078 0.58508 0.60997 0.61398 0.61666 0.61882 0.62163 0.62950 0.63739 0.64651 0.66030 0.67100 0.68276 0.69185 0.69641 0.71136 0.72250 0.72838 0.76155 0.77419 0.79270 0.80781 0.83513 0.85184 0.85334 0.87006 0.88830 0.89461 0.91536 0.91744 0.92091 0.92727 0.94552 0.95128 0.95574 0.96090 0.96624 0.98377 0.99216 1.00126 1.01063 1.01509 1.03184 1.04447 1.05999 1.07322 1.07573 1.08654 1.08862 1.09875 1.11481 1.11927 1.13178 1.14308 1.14683 1.15071 1.15330 1.15618 1.16425 1.17027 1.19230 1.20865 1.21913 1.24505 1.25123 1.25904 1.27598 1.28419 1.28897 1.29260 1.32173 1.34221 1.40973 1.43506 1.46905 1.48715 1.55614 1.72934 1.75910 1.84062 5.16604 5.18760 5.25044 7.47167 22.28362 22.33422 22.36936 22.49339 22.51912 22.53596 22.54513 22.58328 22.58575 22.59865 22.63409 22.63443 22.63802 22.65029 22.65230 22.66613 22.66885 22.71460 22.73450 22.77266 22.81189 31.45961 41.54051 41.55412 41.58681 191.72144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.174150 -0.290163 -0.331129 -0.256699 -0.300933 0.139877 0.499339 -0.699355 -0.747720 -0.698153 -0.411544 -0.421463 -0.272953 -0.247398 -0.230917 0.025912 -0.647013 0.309013 -0.696102 -0.699068 0.231087 -0.348163 -0.341744 0.306833 -0.237156 -0.233686 0.222160 0.216407 0.206730 0.215273 0.216978 0.215895 0.219478 0.221869 0.206556 0.247719 0.232559 0.246793 0.308959 0.190990 0.302910 0.282559 0.209149 0.240648 0.257585 0.200552 0.226609 0.252330 0.340488 0.239112 0.250281 0.224907 0.229652 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N C C C C C C C C C C C C C C C C C C C C C 0.174150 -0.290163 -0.331129 -0.256699 0.039555 0.139877 0.499339 -0.054059 -0.099574 -0.050251 -0.163825 -0.188904 -0.026160 0.061561 -0.230917 0.216902 -0.061545 0.309013 0.011280 -0.019577 0.231087 -0.109051 -0.091463 0.306833 -0.012249 -0.004034 0.00000 -1.22955540e-01 -2.07674979e-01 2.90471682e-01 3.34802268e+02 2.85607317e+00 2.54012280e+02 -3.63684123e+01 1.08383598e+01 2.16452993e+02 -9.4925 -1.9900 -0.0020 -0.0015 -0.0013 7.8281 11.2027 18.8006 21.8147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7028 18.6323 21.7807 40.3255 47.8145 54.5383 63.3234 71.2480 77.0389 93.2840 100.3747 127.9661 147.4655 173.4659 183.4295 187.2113 200.9591 221.8008 239.9257 245.0505 249.7904 262.0702 268.9722 283.3414 300.2050 309.8216 315.5162 333.5133 340.1465 350.4575 374.2152 406.0000 410.9988 415.0497 439.7308 444.7635 454.8298 456.4876 499.7127 540.9300 551.0404 568.2743 578.7677 583.3387 607.4830 624.0453 632.8646 646.6106 700.9278 721.6601 729.0794 732.5123 737.7360 752.4903 789.2132 834.6744 836.9113 841.2091 847.8687 864.6369 867.2342 918.4513 921.3774 927.9522 930.2537 930.5415 941.8342 945.3057 960.7113 966.9239 973.9258 996.3540 1001.9728 1020.6769 1025.6069 1035.6633 1071.3906 1086.3555 1103.0145 1110.0863 1112.6923 1128.5898 1152.4705 1155.1931 1171.4049 1185.1173 1201.7617 1205.5344 1207.3531 1216.1381 1234.8956 1242.6548 1270.1527 1272.5218 1283.5312 1311.6676 1318.5327 1341.5137 1352.4188 1373.2601 1376.5122 1382.3491 1384.8365 1398.1583 1401.0675 1404.7462 1432.9135 1438.9085 1455.5105 1459.5677 1465.3650 1466.8416 1469.0718 1469.4740 1477.1210 1479.1675 1486.3975 1488.1713 1489.7534 1491.7366 1498.5329 1565.3956 1586.5199 1600.1389 1612.7523 1686.5149 2971.3052 2971.3836 2972.9076 2977.8305 2988.5121 2991.9402 3058.7212 3066.5532 3067.9776 3070.2001 3075.8400 3077.6954 3081.2729 3084.6327 3092.8296 3096.1006 3101.5011 3116.0430 3134.4780 3134.7093 3136.3400 3144.7837 3151.5281 3161.3911 3163.0759 3175.5830 3567.7730 5.1999 3.5660 3.8168 4.8528 4.2815 4.6255 3.8889 4.4030 3.9228 4.6562 6.2561 4.7467 3.2177 4.0728 2.3322 1.3749 1.8230 1.7181 1.2926 2.9396 2.5829 1.2925 2.6471 4.2112 4.7510 1.1934 2.3051 3.1801 3.2059 2.8207 3.2610 3.5526 3.1361 3.3952 3.2563 3.6078 3.4120 2.9849 4.4455 4.1584 2.8130 3.5359 4.4268 2.0776 6.5647 2.4460 5.8918 5.1567 6.8299 5.7158 3.7384 3.5317 3.9865 1.3413 3.9551 2.5764 2.0194 1.6086 1.7738 2.6247 1.5427 1.7331 2.4384 1.5225 1.3800 1.6476 1.2011 1.3203 1.3342 1.3044 2.4170 1.6256 2.5829 1.4137 1.3841 2.0268 3.9114 3.1018 1.8283 4.1200 1.8814 1.6378 2.0072 1.9416 1.1755 1.9835 2.1053 2.9696 1.1325 2.6348 1.2496 2.8916 1.4938 3.0306 1.1795 1.2798 1.3195 1.3964 5.2039 1.1895 1.2745 2.6118 1.7802 2.7893 1.2395 1.2149 1.1093 2.3774 1.0497 1.0509 1.0557 1.1145 1.0698 1.0466 1.4525 1.5636 1.4402 1.2053 1.4900 1.2113 1.1150 6.8051 6.8978 5.9265 7.1897 9.3652 1.0818 1.0367 1.0348 1.0358 1.0355 1.0368 1.0570 1.1001 1.0998 1.1005 1.0985 1.0995 1.0990 1.0990 1.1002 1.1005 1.1002 1.0889 1.0859 1.0956 1.0881 1.1109 1.0898 1.0950 1.0944 1.1002 1.0775 0.0004 0.0007 0.0011 0.0046 0.0058 0.0081 0.0092 0.0132 0.0137 0.0239 0.0371 0.0458 0.0412 0.0722 0.0462 0.0284 0.0434 0.0498 0.0438 0.1040 0.0950 0.0523 0.1128 0.1992 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